5-chloro-N-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-3,6-dimethyl-1-benzofuran-2-carboxamide

C22H20ClN3O3 — CID 35767540

IUPAC5-chloro-N-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-3,6-dimethyl-1-benzofuran-2-carboxamide
SMILESCOc1ccc(Cn2nccc2NC(=O)c2oc3cc(C)c(Cl)cc3c2C)cc1
InChIInChI=1S/C22H20ClN3O3/c1-13-10-19-17(11-18(13)23)14(2)21(29-19)22(27)25-20-8-9-24-26(20)12-15-4-6-16(28-3)7-5-15/h4-11H,12H2,1-3H3,(H,25,27)
InChIKeyDEDPXPHRMNQLLI-UHFFFAOYSA-N
MW409.87 g/mol
LogP5.21
Rot. Bonds5

About 5-chloro-N-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-3,6-dimethyl-1-benzofuran-2-carboxamide

5-chloro-N-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-3,6-dimethyl-1-benzofuran-2-carboxamide (PubChem CID 35767540) has the molecular formula C22H20ClN3O3 and a molecular weight of 409.87 g/mol. Its IUPAC name is 5-chloro-N-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-3,6-dimethyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-3,6-dimethyl-1-benzofuran-2-carboxamide
PubChem CID35767540
Molecular FormulaC22H20ClN3O3
Molecular Weight409.87 g/mol
Exact Mass409.12
IUPAC Name5-chloro-N-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-3,6-dimethyl-1-benzofuran-2-carboxamide
SMILESCOc1ccc(Cn2nccc2NC(=O)c2oc3cc(C)c(Cl)cc3c2C)cc1
InChIInChI=1S/C22H20ClN3O3/c1-13-10-19-17(11-18(13)23)14(2)21(29-19)22(27)25-20-8-9-24-26(20)12-15-4-6-16(28-3)7-5-15/h4-11H,12H2,1-3H3,(H,25,27)
InChIKeyDEDPXPHRMNQLLI-UHFFFAOYSA-N
XLogP5.21
TPSA69.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.87
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(furan-2-ylmethyl)pyrazol-3-yl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide
CID 39834834
(2S)-2-(4-chloro-3-methylphenoxy)-N-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]propanamide
CID 35579932
5-chloro-N-[(2R)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3,6-dimethyl-1-benzofuran-2-carboxamide
CID 40776142
5-chloro-3,6-dimethyl-N-(pyridin-4-ylmethyl)-1-benzofuran-2-carboxamide
CID 852712
N-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-2-(4-methylphenoxy)acetamide
CID 35579074
N-(3-chloro-4-methylphenyl)-5-methoxy-3-methyl-1-benzofuran-2-carboxamide
CID 2679149
N-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-4-(2-methylpropoxy)benzamide
CID 35579716
5-chloro-3,6-dimethyl-N-(2-pyrazol-1-ylphenyl)-1-benzofuran-2-carboxamide
CID 118984810
5-chloro-N-[2-(4-chlorophenoxy)propyl]-3,6-dimethyl-1-benzofuran-2-carboxamide
CID 51065321
N-(2-benzylpyrazol-3-yl)-2-bromo-5-methoxybenzamide
CID 9116244
5-bromo-N-[2-[(4-tert-butylphenyl)methyl]pyrazol-3-yl]-3-methylfuran-2-carboxamide
CID 55772310
N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 34074376

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-3,6-dimethyl-1-benzofuran-2-carboxamide?
The IUPAC name of 5-chloro-N-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-3,6-dimethyl-1-benzofuran-2-carboxamide (CID 35767540) is 5-chloro-N-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-3,6-dimethyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-3,6-dimethyl-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-chloro-N-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-3,6-dimethyl-1-benzofuran-2-carboxamide is COc1ccc(Cn2nccc2NC(=O)c2oc3cc(C)c(Cl)cc3c2C)cc1.
What is the InChIKey of 5-chloro-N-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-3,6-dimethyl-1-benzofuran-2-carboxamide?
The InChIKey is DEDPXPHRMNQLLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O3/c1-13-10-19-17(11-18(13)23)14(2)21(29-19)22(27)25-20-8-9-24-26(20)12-15-4-6-16(28-3)7-5-15/h4-11H,12H2,1-3H3,(H,25,27).
What are the key properties of 5-chloro-N-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-3,6-dimethyl-1-benzofuran-2-carboxamide?
5-chloro-N-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-3,6-dimethyl-1-benzofuran-2-carboxamide has a molecular weight of 409.87 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-3,6-dimethyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 35767540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).